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Computationally docked structures of congeneric ligands similar to BDBM15677. This Compound is an exact match to PDB HET ID 641 in crystal structure 2H7M, and this crystal structure was used to guide the docking calculations.
Protein 2H7M
Reference 641, BDBM15677
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15647 2H7M-results_15647.mol2 2.8178 10660
BDBM15653 2H7M-results_15653.mol2 4.6838 1350
BDBM15654 2H7M-results_15654.mol2 4.5551 >100000
BDBM15660 2H7M-results_15660.mol2 6.1170 >75000
BDBM15667 2H7M-results_15667.mol2 2.4887 56020
BDBM15669 2H7M-results_15669.mol2 2.4836 970
BDBM15677 2H7M-results_15677.mol2 2.8173 390
BDBM15682 2H7M-results_15682.mol2 5.3553 14830
BDBM15695 2H7M-results_15695.mol2 1.2561 3940
BDBM15696 2H7M-results_15696.mol2 1.8256 >100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 641 from the 2H7M is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.